8-(2-ethylpyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 725458
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-3-21-15-19(9-12-24-21)22(27)26-13-10-23(11-14-26)16-20(17-25(23)2)18-7-5-4-6-8-18/h4-9,12,15,20H,3,10-11,13-14,16-17H2,1-2H3
• InChIKey: OXVFVAKODSKEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylpyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-ethylpyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(2-ethylisonicotinoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69510764
• LogD (pH = 7.4): 0.44163427
• Log P: 2.7406209
• 摩尔折射率: 109.4396 cm^3
• 极化性: 42.04152 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3